[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate

C25H19N3O6 — CID 19122082

IUPAC[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19N3O6/c1-15-4-2-3-5-21(15)32-14-23(29)33-18-10-11-19-22(12-18)34-25(27)20(13-26)24(19)16-6-8-17(9-7-16)28(30)31/h2-12,24H,14,27H2,1H3
InChIKeyOZBQKXUQESSHCX-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.11
Rot. Bonds6

About [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (PubChem CID 19122082) has the molecular formula C25H19N3O6 and a molecular weight of 457.44 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
PubChem CID19122082
Molecular FormulaC25H19N3O6
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Name[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19N3O6/c1-15-4-2-3-5-21(15)32-14-23(29)33-18-10-11-19-22(12-18)34-25(27)20(13-26)24(19)16-6-8-17(9-7-16)28(30)31/h2-12,24H,14,27H2,1H3
InChIKeyOZBQKXUQESSHCX-UHFFFAOYSA-N
XLogP4.11
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122000
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125440
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19122075
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19120682
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125120
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19125714
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19125595
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19124800
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19121123

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (CID 19122082) is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The InChIKey is OZBQKXUQESSHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6/c1-15-4-2-3-5-21(15)32-14-23(29)33-18-10-11-19-22(12-18)34-25(27)20(13-26)24(19)16-6-8-17(9-7-16)28(30)31/h2-12,24H,14,27H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 457.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 19122082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).